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KEYORGANICS-ZINC02389139

 MMsINC code: MMs02110145
Type: Neutral
Formula: C15H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C15H21NO4/c1-10-5-7-11(8-6-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.94114  SlogP: 3.13102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882699  Sterimol/B1: 2.40838  Sterimol/B2: 3.37788  Sterimol/B3: 3.45375
  Sterimol/B4: 8.02232  Sterimol/L: 15.3408 
 
 Surface and Volume Properties
  Accessible surface: 539.929  Positive charged surface: 346.005  Negative charged surface: 193.924  Volume: 275.5
  Hydrophobic surface: 367.262  Hydrophilic surface: 172.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02110146
KEYORGANICS-ZINC02389139